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1bul

6ALPHA-(HYDROXYPROPYL)PENICILLANATE ACYLATED ON NMC-A BETA-LACTAMASE FROM ENTEROBACTER CLOACAE

Method: X-RAY DIFFRACTION D_max: 65.9 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bul
deposition_date	1998-09-04
title	6ALPHA-(HYDROXYPROPYL)PENICILLANATE ACYLATED ON NMC-A BETA-LACTAMASE FROM ENTEROBACTER CLOACAE
keywords	HYDROLASE, ANTIBIOTIC RESISTANCE, CLASS A CARBAPENEMASE; HYDROLASE
method	X-RAY DIFFRACTION

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Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

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2. SAXS Parameters (CRYSOL)

rg_guinier	19.28 Å
rg_electron	18.09 Å
i0	16590700.00
molecular_weight	29857.0 kDa
excluded_volume	37010 Å³
envelope_volume	41383 Å³
shell_volume	18970 Å³
envelope_diameter	68.6 Å
shell_rg	24.69 Å
envelope_rg	18.61 Å
shape_rg	18.05 Å
total_rg	19.11 Å
total_atoms	2096
n_residues	265
n_harmonics	20
q_range	— – 0.5000 Å⁻¹
n_points	101
shell_type	directional
solvent_density	0.3340 e/Å³
contrast_shell	0.0300 e/Å³
crysol_version	4.1.3

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3. P(r) Analysis (GNOM)

dmax	65.9 Å
rg_real	19.22 Å
rg_real_error	0.39 Å
i0_real	1.6590e+07
i0_real_error	2.1520e+05
rg_reciprocal	19.23 Å
i0_reciprocal	16590000.0000
total_estimate	0.6397
solution_quality	REASONABLE a REASONABLE solution
n_peaks	3
r_peak_primary	24.1 Å
skewness	0.316
kurtosis	-0.166
angular_range	— – 0.4100 Å⁻¹
current_alpha	0.0000
highest_alpha	4287000.0000
n_real_points	72
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.753; Stabil: 1.000; Sysdev: 0.356; Positv: 1.000; Valcen: 0.987; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	NMC-A BETA-LACTAMASE
formula_weight	29137.6 kDa
ec_number	3.5.2.6
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2292

NTKGIDEIKNLETDFNGRIGVYALDTGSGKSFSYRANERFPLCSSFKGFLAAAVLKGSQDNRLNLNQIVNYNTRSLEFHSPITTKYKDNGMSLGDMAAAALQYSDNGATNIILERYIGGPEGMTKFMRSIGDEDFRLDRWELDLNTAIPGDERDTSTPAAVAKSLKTLALGNILSEHEKETYQTWLKGNTTGAARIRASVPSDWVVGDKTGSCGAYGTANDYAVVWPKNRAPLIISVYTTKNEKEAKHEDKVIAEASRIAIDNLK

Entity 2 non-polymer

description	2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
formula_weight	277.3 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	2-(N-MORPHOLINO)-ETHANESULFONIC ACID
formula_weight	195.2 kDa
src_method	syn
entity_count	3

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	191

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6. Citations (1)

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length_a	77.550 Å
length_b	52.460 Å
length_c	67.220 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 2
int_tables_number	18
crystal_system	—

resolution	1.890 Å
resolution_low	18.600 Å
r_factor	0.2090
r_work	0.2090
r_free	0.2570

fit	/app/data/saxs_computation/bu/1bul/1bul.fit
pddf	/app/data/pr_computation/bu/1bul/1bul.pr.out
profile	/app/data/saxs_computation/bu/1bul/1bul.dat

6ALPHA-(HYDROXYPROPYL)PENICILLANATE ACYLATED ON NMC-A BETA-LACTAMASE FROM ENTEROBACTER CLOACAE

SAXS Profile

P(r) Distribution

1. Structure Basics

Download Data

2. SAXS Parameters (CRYSOL)

3. P(r) Analysis (GNOM)

4. Crystallography & Experiment

Unit Cell

Symmetry

Refinement

Diffraction